First-principles investigation of V2CSe2 MXene as a potential anode material for non-lithium metal ion batteries

• Published in: Current applied physics 2022, 41(0), , pp.7-13
• Main Authors: Wang, Yanzong, Ma, Yihan, Zhang, Qinfang, Huang, Rui, Gao, Benling, Li, Zhongwen, Li, Guannan, Liang, Feng
• Format: Article
• Language: English
• Subjects: Anode material; First-principles; Metal-ion battery; V2CSe2 MXene; 물리학
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2022.06.001

The electrochemical performances of the V2CSe2 MXene as anode materials for Na, K, Mg, Ca, and Al-ion batteries have been systematically investigated by the first-principles method. The adsorption energies of metal atoms show that Na, K, and Ca atoms can effectively adsorb on the V2CSe2, except for Mg and Al atoms. The large diffusion constants for Na, K, and Ca atoms calculated by the diffusion energy barriers (0.098 eV for Na, 0.066 eV for Ca, and 0.24 eV for Ca) indicate the high mobility on the V2CSe2 surface. Significantly, the maximum theoretical capacities of V2CSe2 reach up to 394.12 mA h/g for Na and Ca ions. Furthermore, the low average open-circuit voltage (OCV) (0.150 V for Na, 0.175 V for K, and 0.072 V for Ca) indicates the V2CSe2 is a suitable anode material. These results provide fundamental guidance for the V2CSe2 monolayer as anode materials of non-lithium metal-ion batteries. [Display omitted] •The V2CSe2 monolayer is suggested as an anode for Na and Ca-ion batteries.•The diffusion energy barriers of 0.098 and 0.24 eV for Na and Ca ions are low.•The average open circuit voltages of 0.150 and 0.072 eV for Na and Ca are suitable.•The V2CSe2 shows high storage capacity of 394.12 mA h/g for Na and Ca ions.